1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea

C28H43N7O4 — CID 44505202

About 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea

1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea (PubChem CID 44505202) has the molecular formula C28H43N7O4 and a molecular weight of 541.70 g/mol. Its IUPAC name is 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea
• PubChem CID: 44505202
• Molecular Formula: C28H43N7O4
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.34
• IUPAC Name: 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1
• InChI: InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)8-7-15-35-25(16-29-31-35)20-39-26(21)18-32(3)28(38)30-23-9-11-24(12-10-23)33-13-5-4-6-14-33/h9-12,16,21-22,26,36H,4-8,13-15,17-20H2,1-3H3,(H,30,38)/t21-,22-,26-/m0/s1
• InChIKey: WJAIMBKFVIKGAD-MCEYFSPLSA-N
• XLogP: 2.96
• TPSA: 116.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea?

The IUPAC name of 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea (CID 44505202) is 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea.

What is the SMILES notation for 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea?

The canonical SMILES for 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea is C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1.

What is the InChIKey of 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea?

The InChIKey is WJAIMBKFVIKGAD-MCEYFSPLSA-N. The full InChI is InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)8-7-15-35-25(16-29-31-35)20-39-26(21)18-32(3)28(38)30-23-9-11-24(12-10-23)33-13-5-4-6-14-33/h9-12,16,21-22,26,36H,4-8,13-15,17-20H2,1-3H3,(H,30,38)/t21-,22-,26-/m0/s1.

What are the key properties of 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea?

1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea has a molecular weight of 541.70 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 44505202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).